Molecule card · MolClass #50661

17506085

17506085: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17506085Mitochondrial Fusion · compound_name
MolClass ID: 50661
InChIKey: UCVUJYQEJMQJJY-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cccc1Cl)Nc4nc(N)nc(CSc3nc2ccccc2s3)n4
Standard InChI: InChI=1S/C18H15ClN6S2/c1-10-11(19)5-4-7-12(10)21-17-24-15(23-16(20)25-17)9-26-18-22-13-6-2-3-8-14(13)27-18/h2-8H,9H2,1H3,(H3,20,21,23,24,25)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CSc3nc4ccccc4s3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

17432160#50822
17408792#51112

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.938 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.416; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17506085